6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C21H19Cl2N5O2 — CID 150923488

About 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150923488) has the molecular formula C21H19Cl2N5O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 150923488
• Molecular Formula: C21H19Cl2N5O2
• Molecular Weight: 444.32 g/mol
• Exact Mass: 443.09
• IUPAC Name: 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: Cn1c(=O)c(C#N)c(N2CCN(Cc3ccc(O)c(Cl)c3)CC2)c2nc(Cl)ccc21
• InChI: InChI=1S/C21H19Cl2N5O2/c1-26-16-3-5-18(23)25-19(16)20(14(11-24)21(26)30)28-8-6-27(7-9-28)12-13-2-4-17(29)15(22)10-13/h2-5,10,29H,6-9,12H2,1H3
• InChIKey: LENKGBWEJFFBFO-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.32
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150923488) is 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cn1c(=O)c(C#N)c(N2CCN(Cc3ccc(O)c(Cl)c3)CC2)c2nc(Cl)ccc21.

What is the InChIKey of 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is LENKGBWEJFFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2/c1-26-16-3-5-18(23)25-19(16)20(14(11-24)21(26)30)28-8-6-27(7-9-28)12-13-2-4-17(29)15(22)10-13/h2-5,10,29H,6-9,12H2,1H3.

What are the key properties of 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 444.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[(3-chloro-4-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150923488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).